Update #1: Synthesizing a Ligand Molecule

In this project, I will be attempting to synthesize particular ligand molecules and complex them with a transition metal.  Ideally, these complexes will act as electrocatalysts that aid in the reaction that reduces protons to hydrogen gas.  Hydrogen gas is a clean-burning fuel, so finding more efficient ways to produce hydrogen could prove crucial in a future where clean energy will be a necessity.

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POST #3: Theory Behind the Initial Solution

So far I have discussed most of the practical knowledge that a crystallographer needs, but I have not mentioned much of the theory. Crystallography requires the careful analysis of thousands of reflections by a computer, but at one point, it was all done by hand. The math behind the initial solutions is very tedious, but in short, it relies on Fourier transforms. Fourier transforms are used to break complicated oscillations into only sines and cosines. A Fourier transform lets us look at the repeating patterns of reflections (similar to a harmonic function) and determine what the unit cell looks like, as well as the arrangement of its contents.

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Crystallography Skills

Learning x-ray crystallography has been fascinating so far. Contrasting many other projects, my work does not require a wealth of research before beginning to learn and apply certain skills. I have spent the last four weeks honing my crystallography skills, and reading about theory in my spare time. This post will mostly cover the day to day challenges I’ve faced.

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Research Check-In Part 3

It has been confirmed by spectroscopy techniques that my desired ligand has been synthesized, although in small quantity. The next step is to attach the ligand to a metal in order to form a catalytic compound. The chemical reaction which combines the ligand and the metal was performed and the resulting substance was allowed to sit undisturbed in an attempt to crystallize. In the method of crystallization I am using, the substance is dissolved in a liquid solvent #1, which is placed either below or on top of a liquid solvent #2 in a vial. The substance cannot be dissolved in solvent #2. As solvents #1 and #2 begin to mix, the substance slowly travels from #1 to #2 and precipitates out into solid crystals. Once the crystals have precipitated, they can be electrochemically tested for hydrogen oxidation.